(2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide

C29H31ClN8O2 — CID 167434903

About (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide

(2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide (PubChem CID 167434903) has the molecular formula C29H31ClN8O2 and a molecular weight of 559.07 g/mol. Its IUPAC name is (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide
• PubChem CID: 167434903
• Molecular Formula: C29H31ClN8O2
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.23
• IUPAC Name: (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide
• SMILES: C=C/C=C\C(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1
• InChI: InChI=1S/C29H31ClN8O2/c1-5-6-10-27(39)33-22-14-23(26(40-4)15-25(22)37-13-11-19(18-37)36(2)3)34-29-31-17-21(30)28(35-29)20-16-32-38-12-8-7-9-24(20)38/h5-10,12,14-17,19H,1,11,13,18H2,2-4H3,(H,33,39)(H,31,34,35)/b10-6-/t19-/m1/s1
• InChIKey: UCGSZRROGQJPTP-FUKWUPMWSA-N
• XLogP: 5.02
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide?

The IUPAC name of (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide (CID 167434903) is (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide.

What is the SMILES notation for (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide?

The canonical SMILES for (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide is C=C/C=C\C(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1.

What is the InChIKey of (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide?

The InChIKey is UCGSZRROGQJPTP-FUKWUPMWSA-N. The full InChI is InChI=1S/C29H31ClN8O2/c1-5-6-10-27(39)33-22-14-23(26(40-4)15-25(22)37-13-11-19(18-37)36(2)3)34-29-31-17-21(30)28(35-29)20-16-32-38-12-8-7-9-24(20)38/h5-10,12,14-17,19H,1,11,13,18H2,2-4H3,(H,33,39)(H,31,34,35)/b10-6-/t19-/m1/s1.

What are the key properties of (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide?

(2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide has a molecular weight of 559.07 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide is sourced from PubChem (CID 167434903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).